X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3CSIPDB ENTRY 3CSI

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.4298270mM Calcium Acetate, 20% PEG8000, 100mM MES, pH5.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.5351.45

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.002α = 90
b = 90.393β = 97.49
c = 75.981γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++AXCO2008-08-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.154.5598.80.110.116.265.75343921.99
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.12.2192.10.410.411.84.87215

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 3CSI2.154.5553417273598.850.180.180.23RANDOM21.361
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-1.25-1.16-1.092.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.298
r_dihedral_angle_4_deg16.094
r_dihedral_angle_3_deg13.993
r_dihedral_angle_1_deg5.78
r_scangle_it3.101
r_scbond_it2.033
r_angle_refined_deg1.489
r_mcangle_it1.236
r_mcbond_it0.781
r_nbtor_refined0.301
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.298
r_dihedral_angle_4_deg16.094
r_dihedral_angle_3_deg13.993
r_dihedral_angle_1_deg5.78
r_scangle_it3.101
r_scbond_it2.033
r_angle_refined_deg1.489
r_mcangle_it1.236
r_mcbond_it0.781
r_nbtor_refined0.301
r_nbd_refined0.197
r_symmetry_vdw_refined0.171
r_xyhbond_nbd_refined0.156
r_metal_ion_refined0.117
r_symmetry_hbond_refined0.116
r_chiral_restr0.096
r_bond_refined_d0.015
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6509
Nucleic Acid Atoms
Solvent Atoms621
Heterogen Atoms69

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
CrystalCleardata collection
PHASERphasing